tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate

C23H30N2O4S — CID 10765091

IUPACtert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]2CN(Cc2cccc(C)c2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H30N2O4S/c1-17-9-11-21(12-10-17)30(27,28)25-16-20(25)15-24(22(26)29-23(3,4)5)14-19-8-6-7-18(2)13-19/h6-13,20H,14-16H2,1-5H3/t20-,25?/m0/s1
InChIKeyHBPKJKCLJFSCKL-JINQPTGOSA-N
MW430.57 g/mol
LogP4.11
Rot. Bonds6

About tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate

tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate (PubChem CID 10765091) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate
PubChem CID10765091
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Nametert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]2CN(Cc2cccc(C)c2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H30N2O4S/c1-17-9-11-21(12-10-17)30(27,28)25-16-20(25)15-24(22(26)29-23(3,4)5)14-19-8-6-7-18(2)13-19/h6-13,20H,14-16H2,1-5H3/t20-,25?/m0/s1
InChIKeyHBPKJKCLJFSCKL-JINQPTGOSA-N
XLogP4.11
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66925017
tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate
CID 102540918
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid
CID 91549519
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 25209754
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
CID 90359093
tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 165180512
tert-butyl (6S,6aR)-6-(3-methylphenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate
CID 154711426
tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate
CID 107242553

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate (CID 10765091) is tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate is Cc1ccc(S(=O)(=O)N2C[C@@H]2CN(Cc2cccc(C)c2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate?
The InChIKey is HBPKJKCLJFSCKL-JINQPTGOSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-17-9-11-21(12-10-17)30(27,28)25-16-20(25)15-24(22(26)29-23(3,4)5)14-19-8-6-7-18(2)13-19/h6-13,20H,14-16H2,1-5H3/t20-,25?/m0/s1.
What are the key properties of tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate?
tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate has a molecular weight of 430.57 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate is sourced from PubChem (CID 10765091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).